scPDB - 1nhv entry

Protein Data Bank Entry:

PDB ID : 1nhv

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2002-12-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Genome polyprotein
ID:	POLG_HCVBK
AC:	P26663
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	11105
EC Number:	2.7.7.48

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	27.753
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.546	297.000

% Hydrophobic	% Polar
63.64	36.36
According to VolSite

Ligand :

HET Code:	154
Formula:	C29H20Cl2NO4S
Molecular weight:	549.444 g/mol
DrugBank ID:	DB02331
Buried Surface Area:	38.28 %
Polar Surface area:	101.82 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
8.81557	34.2706	76.5812

Binding mode :

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C22	CD1	LEU- 419	4.46	0	Hydrophobic	false
C11	CD1	LEU- 419	4.23	0	Hydrophobic	false
CL14	CD	ARG- 422	3.34	0	Hydrophobic	false
CL15	CE	MET- 423	3.64	0	Hydrophobic	false
C21	CE	MET- 423	3.58	0	Hydrophobic	false
C22	SD	MET- 423	4.11	0	Hydrophobic	false
CL14	CG	MET- 423	3.81	0	Hydrophobic	false
C12	SD	MET- 423	3.5	0	Hydrophobic	false
C9	CB	HIS- 475	4.18	0	Hydrophobic	false
O5	N	SER- 476	2.82	159.61	H-Bond (Protein Donor)	false
O4	N	TYR- 477	3.05	143.7	H-Bond (Protein Donor)	false
CL14	CE1	TYR- 477	4.49	0	Hydrophobic	false
C20	CB	LEU- 497	3.87	0	Hydrophobic	false
CL15	CD	ARG- 501	4.01	0	Hydrophobic	false
O37	NH1	ARG- 501	3.35	125.58	H-Bond (Protein Donor)	false
CL14	CD2	TRP- 528	4	0	Hydrophobic	false
CL15	CE3	TRP- 528	4.28	0	Hydrophobic	false
C12	CE3	TRP- 528	3.42	0	Hydrophobic	false
C11	CB	TRP- 528	4.15	0	Hydrophobic	false